N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide

C28H30F3N3O2 — CID 42168373

IUPACN-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H](CNC(=O)c1ccc(C(F)(F)F)cc1)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H30F3N3O2/c1-21(19-32-27(35)23-9-11-24(12-10-23)28(29,30)31)36-26-13-7-22(8-14-26)20-33-15-17-34(18-16-33)25-5-3-2-4-6-25/h2-14,21H,15-20H2,1H3,(H,32,35)/t21-/m0/s1
InChIKeyOPYRWGUIQCLEEF-NRFANRHFSA-N
MW497.56 g/mol
LogP5.22
Rot. Bonds8

About N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide

N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide (PubChem CID 42168373) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide
PubChem CID42168373
Molecular FormulaC28H30F3N3O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC NameN-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide
SMILESC[C@@H](CNC(=O)c1ccc(C(F)(F)F)cc1)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H30F3N3O2/c1-21(19-32-27(35)23-9-11-24(12-10-23)28(29,30)31)36-26-13-7-22(8-14-26)20-33-15-17-34(18-16-33)25-5-3-2-4-6-25/h2-14,21H,15-20H2,1H3,(H,32,35)/t21-/m0/s1
InChIKeyOPYRWGUIQCLEEF-NRFANRHFSA-N
XLogP5.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 42166391
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736
(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propan-1-amine
CID 125161827
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
N-[(2R)-butan-2-yl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1362793
4-methyl-N-[2-[4-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]phenoxy]propyl]benzamide
CID 118756279
2-(benzimidazol-1-yl)-N-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 45198692
2-(benzimidazol-1-yl)-N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]acetamide
CID 42277625
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
methyl 4-[[4-(2-phenoxypropyl)piperazin-1-yl]methyl]benzoate
CID 54506508
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
N-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043618

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide (CID 42168373) is N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide is C[C@@H](CNC(=O)c1ccc(C(F)(F)F)cc1)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide?
The InChIKey is OPYRWGUIQCLEEF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30F3N3O2/c1-21(19-32-27(35)23-9-11-24(12-10-23)28(29,30)31)36-26-13-7-22(8-14-26)20-33-15-17-34(18-16-33)25-5-3-2-4-6-25/h2-14,21H,15-20H2,1H3,(H,32,35)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide?
N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide has a molecular weight of 497.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-[(4-phenylpiperazin-1-yl)methyl]phenoxy]propyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42168373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).